Cathasterone
PubChem CID: 15341086
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| Compound Synonyms | Cathasterone, 168146-23-4, 6-oxo-campestan-3beta,22S-diol, DTXSID3041168, CHEBI:23057, 6-oxo-campestan-3beta,22R-diol, (3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one, (22S)-3beta,22-dihydroxy-5alpha-campestan-6-one, (3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-((2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-6-one, DTXCID1021168, LMST01030132, Q27109685, (3beta,5alpha,22S,24R)-3,22-dihydroxyergostan-6-one, (3Beta,5Alpha,22S,24R)-3,22-Dihydroxyergostan-6-one, (22S,24R)-3-ss,22-Dihydroxy-24-methyl-5a-cholestane-6-one, CATH, (3Beta,5Alpha,22S,24R)-3,22-Dihydroxy-ergostan-6-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCCC3CCC2C2CCCCC12 |
| Np Classifier Class | Cholestane steroids, Ergostane steroids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H]C[C@H]CC)C))C)))O))C))))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2C3CCCC3CCC2C2CCCCC12 |
| Classyfire Subclass | Bile acids, alcohols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O3 |
| Scaffold Graph Node Bond Level | O=C1CC2C3CCCC3CCC2C2CCCCC12 |
| Inchi Key | JSVPGVHCEQDJCZ-VGEHDTSWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | catasterone, cathasterone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Cathasterone |
| Exact Mass | 432.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 432.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1 |
| Smiles | C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075